Analysis data for probe MLi-2 and control MLi-2-NC
MLi-2
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ (mixture of rotamers, 1:1) = 13.39 (s, 1H), 8.66 (s, 0.5H, rotamer A), 8.66 (s, 0.5H, rotamer B), 8.16 (d, 4J = 2.4 Hz, 1H), 7.51 (d, 3J = 9.0 Hz, 1H), 7.41 (s, 0.5H, rotamer A), 7.41 (s, 0.5H, rotamer A), 7.07 (dd, 3,4J = 9.0, 2.4 Hz, 1H), 4.34 (s, 2H), 3.66 – 3.56 (m, 2H), 2.64 – 2.52 (m, 2H), 1.54 (s, 3H), 1.18 (d, 3J = 6.2 Hz, 6H), 0.97 – 0.92 (m, 2H), 0.80 – 0.74 (m, 2H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 161.5, 159.3, 158.0, 151.7, 140.8, 137.4, 121.8, 119.0, 111.3, 106.3, 97.0, 70.9, 56.3, 48.7, 19.9, 18.6, 13.1 ppm |
| MS (ESI pos.) | m/z = 380.2 ([M+H]+, calcd. 380.2) |
| HPLC | tR = 5.564 min; purity: ≥95% |